CID 155431898

2422988-95-0

Structural Information

Molecular Formula

C₇H₅BrN₂O₂S

SMILES

C1=CC2=C(C=C1Br)S(=NC2=O)(=O)N

InChI

InChI=1S/C7H5BrN2O2S/c8-4-1-2-5-6(3-4)13(9,12)10-7(5)11/h1-3H,(H2,9,10,11,12)

InChIKey

WDJQZSZWEDCJNI-UHFFFAOYSA-N

Compound name

1-amino-6-bromo-1-oxo-1,2-benzothiazol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 259.9255 Da
Monoisotopic Mass: 1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	260.93278	137.9
[M+Na]+	282.91472	140.6
[M+NH4]+	277.95932	143.9
[M+K]+	298.88866	139.9
[M-H]-	258.91822	137.9
[M+Na-2H]-	280.90017	141.5
[M]+	259.92495	137.5
[M]-	259.92605	137.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe